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HfMnBr2

Alexandria ALEX

Alex-ID: agm002855152 · Space group: I-42d (#122)

Basic Information

Formula
HfMnBr2
Alex-ID
agm002855152
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
206.31
ų
Cell a
6.3031
Å
Cell b
6.3031
Å
Cell c
6.8434
Å
α angle
62.58
°
β angle
62.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfMnBr2
Mn
2.00 · 25.0%
Hf
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4226
eV/atom
Formation energy
0.4531
eV/atom
Corrected total energy
-41.3126
eV
Raw total energy
-41.3126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
5.9684
Total magnetisation
3.2027
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

HfMn2 HfBr4

Computed at

2016-03-05 12:06:26

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002855152).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002855152
data_agm002855152
_cell_length_a     6.30305
_cell_length_b     6.30305
_cell_length_c     6.84338
_cell_angle_alpha  62.57922
_cell_angle_beta   62.57922
_cell_angle_gamma  90.00000
_cell_volume       206.31119
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.59663 0.12500 0.25000 1.00000
  Br2 Br 0.15337 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.40337 0.75000 1.00000
  Br4 Br 0.87500 0.84663 0.75000 1.00000
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